CAS RN: 102331-54-4
2,9-dimethyl-1,10-Phenanthroline-5,6-dione
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- Product code: starshine_CAS102331-54-4
- Purity/Analytical Methods: >99.0%
102331-54-4 / 2,9-dimethyl-1,10-phenanthroline-5,6-dione
1,10-Phenanthroline-5,6-dione, 2,9-dimethyl- | DTXSID80445096 | RefChem:214115
Basic Information
CAS
102331-54-4
Multi CAS
No
Molecular Formula
C14H10N2O2
Molecular Weight
238.240000
Exact Mass
238.074228
SMILES
CC1=NC2=C(C=C1)C(=O)C(=O)C3=C2N=C(C=C3)C
InChI
InChI=1S/C14H10N2O2/c1-7-3-5-9-11(15-7)12-10(14(18)13(9)17)6-4-8(2)16-12/h3-6H,1-2H3
InChIKey
VNAPNEVIDUOCSG-UHFFFAOYSA-N
Synonyms
1,10-Phenanthroline-5,6-dione, 2,9-dimethyl-
DTXSID80445096
RefChem:214115
DTXCID90395917
2,9-dimethyl-1,10-phenanthroline-5,6-dione
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
4
Molar refractivity
65.6
TPSA
59.92
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.3
Consensus LogP
1.78
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS102362-49-2
- Purity/Analytical method: >99.0%
